CID 43350782

1097796-45-6

Structural Information

Molecular Formula

C₆H₁₁ClO₄S

SMILES

CCCOC(=O)CCS(=O)(=O)Cl

InChI

InChI=1S/C6H11ClO4S/c1-2-4-11-6(8)3-5-12(7,9)10/h2-5H2,1H3

InChIKey

OKMJNGSHQCQEET-UHFFFAOYSA-N

Compound name

propyl 3-chlorosulfonylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.00665 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.01393	140.0
[M+Na]+	236.99587	148.6
[M-H]-	212.99937	140.9
[M+NH4]+	232.04047	160.1
[M+K]+	252.96981	146.1
[M+H-H2O]+	197.00391	136.6
[M+HCOO]-	259.00485	153.0
[M+CH3COO]-	273.02050	180.6
[M+Na-2H]-	234.98132	143.1
[M]+	214.00610	147.6
[M]-	214.00720	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.